Published in
Royal Society of Chemistry, Organic and Biomolecular Chemistry, 43(15), p. 9095-9107, 2017
DOI: 10.1039/c7ob01937h
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Computational insights into active site shaping for substrate specificity and reaction regioselectivity in the EXTL2 retaining glycosyltransferase
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Abstract
QM(DFT)/MM calculations and molecular dynamics simulations on wild-type retaining α1,4-N-acetylhexosaminyltransferase (EXTL2) and Arg293Ala, Asp246Ala, Arg293Ala/Asp246Ala and Asp246Glu mutants are used to understand the role of these two residues.